GENERAL INFO

Title: 000296519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14O5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1069.04747593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5958 2.5031 1.2114 3.8041

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1606 -127.8838 -132.4925 1.5763 -0.6640 -5.4563

JOB |

Energies

Energy Value Units
SCF Done: -1069.04746294 Eh
Zero-point correction 0.278461 Eh
Thermal correction to Energy 0.296998 Eh
Thermal correction to Enthalpy 0.297942 Eh
Thermal correction to Gibbs Free Energy 0.227994 Eh
Sum of electronic and zero-point Energies -1068.769002 Eh
Sum of electronic and thermal Energies -1068.750465 Eh
Sum of electronic and thermal Enthalpies -1068.749521 Eh
Sum of electronic and thermal Free Energies -1068.819469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5859 2.4442 -1.3453 3.8041

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1351 -127.3186 -133.1163 -1.6876 -0.5244 5.2997

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